[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate

C18H18FNO3 — CID 159122206

IUPAC[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
SMILESCC(=O)NCCc1ccc(OC(C)=O)cc1-c1cccc(F)c1
InChIInChI=1S/C18H18FNO3/c1-12(21)20-9-8-14-6-7-17(23-13(2)22)11-18(14)15-4-3-5-16(19)10-15/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKeyAADYARILLLVPFD-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.10
Rot. Bonds5

About [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate

[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate (PubChem CID 159122206) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
PubChem CID159122206
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
SMILESCC(=O)NCCc1ccc(OC(C)=O)cc1-c1cccc(F)c1
InChIInChI=1S/C18H18FNO3/c1-12(21)20-9-8-14-6-7-17(23-13(2)22)11-18(14)15-4-3-5-16(19)10-15/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
InChIKeyAADYARILLLVPFD-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[1,1-dideuterio-2-[2-(3-fluorophenyl)-4-methoxyphenyl]ethyl]acetamide
CID 170524040
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[2-(3-fluorophenyl)-4-(4-piperidin-4-ylcyclohexyl)oxyphenyl]ethyl]acetamide
CID 71695640
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134281004
N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134280937
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365052
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
N-[2-[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-5-methoxy-6-prop-2-enyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153364985

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate?
The IUPAC name of [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate (CID 159122206) is [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate.
What is the SMILES notation for [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate?
The canonical SMILES for [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate is CC(=O)NCCc1ccc(OC(C)=O)cc1-c1cccc(F)c1.
What is the InChIKey of [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate?
The InChIKey is AADYARILLLVPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(21)20-9-8-14-6-7-17(23-13(2)22)11-18(14)15-4-3-5-16(19)10-15/h3-7,10-11H,8-9H2,1-2H3,(H,20,21).
What are the key properties of [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate?
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate has a molecular weight of 315.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate is sourced from PubChem (CID 159122206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).